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NCID-ZINC04684211

 MMsINC code: MMs02393351
Type: Neutral
Formula: C8H18N6O4
SMILES:   OC1C(NC(N)=N)C(O)C(O)C(O)C1NC(N)=N
InChI:   InChI=1/C8H18N6O4/c9-7(10)13-1-3(15)2(14-8(11)12)5(17)6(18)4(1)16/h1-6,15-18H,(H4,9,10,13)(H4,11,12,14)/t1-,2+,3+,4-,5+,6+

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Potential Energy
Epot(MMFF94)=24.6991 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.27 g/mol  logS: 0.4297  SlogP: -4.85306  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.353198  Sterimol/B1: 2.41887  Sterimol/B2: 3.41062  Sterimol/B3: 4.44529
  Sterimol/B4: 6.16994  Sterimol/L: 9.8876 
 
 Surface and Volume Properties
  Accessible surface: 421.935  Positive charged surface: 310.861  Negative charged surface: 111.074  Volume: 219.5
  Hydrophobic surface: 72.0379  Hydrophilic surface: 349.8971
 
 Pharmacophoric Properties
  Hydrogen bond donors: 10  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02393352
NCID-ZINC04684211